Institut de Química Teòrica i Computacional (IQTCUB): Enviaments recents
Ara mostrant els elements 61-80 de 213
Pharmacology and preclinical validation of a novel anticancer compound targeting PEPCK-M
Background: Phosphoenolpyruvate carboxykinase (PEPCK) catalyzes the decarboxylation of oxaloacetate to phosphoenolpyruvate. The mitochondrial isozyme, PEPCK-M is highly expressed in cancer cells, where it plays a role in ...
New trimethoprim-like molecules: bacteriological evaluation and insights into their action
This work reports a detailed characterization of the antimicrobial profile of two trimethoprim-like molecules (compounds 1a and 1b) identified in previous studies. Both molecules displayed remarkable antimicrobial activity, ...
A versatile luminescent probe for sensing and monitoring amyloid proteins
A modified lysine residue containing an environment-sensitive moiety was prepared through a straightforward synthesis, and its fluorescent properties were examined. The new fluorescent sensor, DMN-BocK, can monitor amyloid ...
Ultrafast resonant interatomic coulombic decay induced by quantum fluid dynamics
Interatomic processes play a crucial role in weakly bound complexes exposed to ionizing radiation; therefore, gaining a thorough understanding of their efficiency is of fundamental importance. Here, we directly measure the ...
Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>
A complete first-principles bottom-up computational study of the magnetic properties of [Cu(pz)2](ClO4)2 is presented. A remarkable agreement is observed in the whole range of temperatures between simulated and experimental ...
Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
Bimetallic alloys are actively investigated as promising new materials for catalytic and other energy-related applications. However, the stable arrangements of the two metals in prevailing nanostructured systems, which ...
Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine
We report a new theoretical approach to solve adiabatic quantum molecular dynamics halfway between wave function and trajectory-based methods. The evolution of a N- body nuclear wave function moving on a 3N-dimensional ...
Structural properties, Judd-Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+ doped BaTiO3 phosphors under excitation at 1500 nm
The structural and up-conversion properties of BaTiO3 phosphors doped with Er3+/Yb3+ have been studied. All phases were synthesized using the sol-gel process and characterized by X-ray powder diffraction (PXRD), Raman ...
MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers
A high-throughput analysis based on density functional simulations underscores the viable epitaxial growth of MXenes by alternating nitrogen and metal adlayers. This is supported by an exhaustive analysis of a number of ...
Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods
Fe(III) complexes are receiving ever-increasing attention as spin crossover (SCO) systems because they are usually air stable, as opposed to Fe(II) complexes, which are prone to oxidation. Here, we present the first ...
Low temperature structures and magnetic interactions in the organic-based ferromagnetic and metamagnetic polymorphs of decamethylferrocenium 7,7,8,8-tetracyano- p-quinodimethanide, [FeCp*2]¿+[TCNQ]¿−
To identify the genesis of the differing magnetic behaviors for the ferro- (FO) and metamagnetic (MM) polymorphs of [FeCp*2][TCNQ] (Cp* = pentamethylcyclopentadienide; TCNQ = 7,7,8,8-tetracyano-p-quinodimethane) the low ...
Molecular Approach to Alkali-Metal Encapsulation by a Prussian Blue Analogue FeII/CoIII Cube in Aqueous Solution: A Kineticomechanistic Exchange Study
The preparation of a series of alkali-metal inclusion complexes of the molecular cube [{CoIII(Me3-tacn)}4{FeII(CN)6}4]4- (Me3-tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane), a mixed-valent Prussian Blue analogue bearing ...
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical ...
The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activity
The conversion of CO2 into methanol catalyzed by β-Mo2C and Cu/β-Mo2C surfaces has been investigated by means of a combined experimental and theoretical study. Experiments have shown the direct activation and dissociation ...
Molecular dynamics simulations of an alfa-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest beta-sheet intermediate states of fibrillation
For the discovery of treatments against synucleinopathies, it is necessary to unravel and fully understand the mechanism of fibrillation of proteins involved. Among them, a-synuclein (aS) plays a key role in the development ...
An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis
The reaction path of a mechanically induced chemical transformation changes under stress. It is well established that the force-induced structural changes of minima and saddle points, i.e., the movement of the stationary ...
Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides
Apoptosis is a key procedure for all cells. Understanding this process and its regulation has been a subject of study in the last decades. Bcl-2 family of proteins are involved in the regulation of the apoptosis through ...
Electric fields as actuators in unimolecular contacts
Single-molecule detection is essential for investigating individual molecules and (electro)chemical processes at the molecular level. Often, interrogation of individual molecules is achieved by fixating them in nanogaps ...
Effect of the sulfur termination on the properties of Hf2CO2 MXene
First-principles calculations are performed to investigate the effect of surface termination of MXenes. In particular, we focus on the Hf2CO2 and Janus Hf2COS MXene. The present study confirms that the breaking of the ...
Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain:Antiferromagnetism in K‐Doped p‐Terphenyl
Recent interest in potassium-doped p-terphenyl has been fueled by reports of superconductivity at Tc values surprisingly high for organic compounds. Despite these interesting properties, studies of the structure−function ...
